2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid

C25H29N3O7 — CID 11733586

IUPAC2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid
SMILESCCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(C)=O
InChIInChI=1S/C25H29N3O7/c1-3-4-7-14-26-22(30)20(27-16(2)29)15-17-10-12-18(13-11-17)28(23(31)25(34)35)21-9-6-5-8-19(21)24(32)33/h5-6,8-13,20H,3-4,7,14-15H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)(H,34,35)/t20-/m0/s1
InChIKeyXNRMCTLEAQZDHZ-FQEVSTJZSA-N
MW483.52 g/mol
LogP2.49
Rot. Bonds11

About 2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid

2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid (PubChem CID 11733586) has the molecular formula C25H29N3O7 and a molecular weight of 483.52 g/mol. Its IUPAC name is 2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid
PubChem CID11733586
Molecular FormulaC25H29N3O7
Molecular Weight483.52 g/mol
Exact Mass483.20
IUPAC Name2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid
SMILESCCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(C)=O
InChIInChI=1S/C25H29N3O7/c1-3-4-7-14-26-22(30)20(27-16(2)29)15-17-10-12-18(13-11-17)28(23(31)25(34)35)21-9-6-5-8-19(21)24(32)33/h5-6,8-13,20H,3-4,7,14-15H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)(H,34,35)/t20-/m0/s1
InChIKeyXNRMCTLEAQZDHZ-FQEVSTJZSA-N
XLogP2.49
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?
The IUPAC name of 2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid (CID 11733586) is 2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid.
What is the SMILES notation for 2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?
The canonical SMILES for 2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid is CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(=O)O)c2ccccc2C(=O)O)cc1)NC(C)=O.
What is the InChIKey of 2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?
The InChIKey is XNRMCTLEAQZDHZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H29N3O7/c1-3-4-7-14-26-22(30)20(27-16(2)29)15-17-10-12-18(13-11-17)28(23(31)25(34)35)21-9-6-5-8-19(21)24(32)33/h5-6,8-13,20H,3-4,7,14-15H2,1-2H3,(H,26,30)(H,27,29)(H,32,33)(H,34,35)/t20-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid?
2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid has a molecular weight of 483.52 g/mol, XLogP of 2.49, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-acetamido-3-oxo-3-(pentylamino)propyl]-N-oxaloanilino]benzoic acid is sourced from PubChem (CID 11733586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).